[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine

C13H17NO2 — CID 11138617

IUPAC[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine
SMILESCOc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2
InChIInChI=1S/C13H17NO2/c1-15-10-4-5-11-13-9(7-16-11)3-2-8(6-14)12(10)13/h4-5,8-9H,2-3,6-7,14H2,1H3/t8-,9+/m0/s1
InChIKeyNMAPUKLHAPDGKS-DTWKUNHWSA-N
MW219.28 g/mol
LogP2.01
Rot. Bonds2

About [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine

[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine (PubChem CID 11138617) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine.

Molecular Properties

Compound Name[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine
PubChem CID11138617
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine
SMILESCOc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2
InChIInChI=1S/C13H17NO2/c1-15-10-4-5-11-13-9(7-16-11)3-2-8(6-14)12(10)13/h4-5,8-9H,2-3,6-7,14H2,1H3/t8-,9+/m0/s1
InChIKeyNMAPUKLHAPDGKS-DTWKUNHWSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine?
The IUPAC name of [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine (CID 11138617) is [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine.
What is the SMILES notation for [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine?
The canonical SMILES for [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine is COc1ccc2c3c1[C@H](CN)CC[C@@H]3CO2.
What is the InChIKey of [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine?
The InChIKey is NMAPUKLHAPDGKS-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-15-10-4-5-11-13-9(7-16-11)3-2-8(6-14)12(10)13/h4-5,8-9H,2-3,6-7,14H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine?
[(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine has a molecular weight of 219.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-7-yl]methanamine is sourced from PubChem (CID 11138617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).